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5779-94-2 molecular structure
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2,5-dimethylbenzaldehyde

ChemBase ID: 149080
Molecular Formular: C9H10O
Molecular Mass: 134.1751
Monoisotopic Mass: 134.07316494
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)C=O)C
Canonical SMILES:
O=Cc1cc(C)ccc1C
InChI:
InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
InChIKey:
SMUVABOERCFKRW-UHFFFAOYSA-N

Cite this record

CBID:149080 http://www.chembase.cn/molecule-149080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylbenzaldehyde
IUPAC Traditional name
benzaldehyde, 2,5-dimethyl-
Synonyms
2,5-Dimethylbenzaldehyde
2,5-二甲基苯甲醛
CAS Number
5779-94-2
EC Number
227-303-2
MDL Number
MFCD00003342
Beilstein Number
1927303
PubChem SID
162243248
24849087
PubChem CID
22015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.712591  LogD (pH = 7.4) 2.712591 
Log P 2.712591  Molar Refractivity 42.7244 cm3
Polarizability 15.7608595 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
104.5-106.5 °C/14 mmHg(lit.) expand Show data source
104-106°C/14mm expand Show data source
Flash Point
190.4 °F expand Show data source
87°C(188°F) expand Show data source
88 °C expand Show data source
Density
0.95 g/mL at 25 °C(lit.) expand Show data source
0.950 expand Show data source
Refractive Index
1.5440 expand Show data source
n20/D 1.544(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
(CH3)2C6H3CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 151068 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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